MMsINC Database Search


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MMsINC code: MMs03742894

Type: Neutral
Formula: C₂₈H₂₂N₄O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C28H22N4O/c1-19-7-12-26-24(17-19)25(18-27(32-26)20-13-15-29-16-14-20)28(33)31-23-10-8-22(9-11-23)30-21-5-3-2-4-6-21/h2-18,30H,1H3,(H,31,33)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.667 kcal/mol

Physical Properties
Molecular Weight: 430.511 g/mol	logS: -7.17469	SlogP: 6.60112	Reactive groups: 0

Topological Properties
Globularity: 0.00973794	Sterimol/B1: 2.02717	Sterimol/B2: 2.77719	Sterimol/B3: 2.80253
Sterimol/B4: 12.4277	Sterimol/L: 19.7706

Surface and Volume Properties
Accessible surface: 737.09	Positive charged surface: 440.773	Negative charged surface: 285.69	Volume: 421.125
Hydrophobic surface: 655.05	Hydrophilic surface: 82.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.